Metadata-Version: 2.1
Name: laegr
Version: 1.1
Summary: Python package to extract graph structure of local atomic environment and build GNN to predict atomic properties (Potential Energy)
Home-page: UNKNOWN
Author: Yi Yao, Lin Li
Author-email: yyao26@crimson.ua.edu
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE

Local Atomic Environment Graph Representation (LAEGR).

LAEGR is an open-source Python library for extracting graph structure representation of local atomic environment and building GNN model to predict local/atomic properties.

Install LAGER: pip install laegr

Example folder has the instructions about how to use the LAEGR.

Author: Yi Yao (yyao26@crimson.ua.edu, yyao94@asu.edu), Lin Li.

Relevant works:


